Here we present a theoretical-computational study of the thermodynamics and kinetics of an aqueous Trp-cage, a 20-residue long miniprotein. The combined use of accurate molecular dynamics simulations rigorously reconstructing the proper isobar of the system and a sound statistical-mechanical model provides a quantitative description of the temperature dependence of the relevant physical-chemical properties and insights into the detailed mechanisms regulating the folding-unfolding properties.

Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a trp-cage / D'Abramo, M.; Del Galdo, S.; Amadei, A.. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - 21:41(2019), pp. 23162-23168. [10.1039/c9cp03303c]

Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a trp-cage

D'Abramo M.
Primo
;
2019

Abstract

Here we present a theoretical-computational study of the thermodynamics and kinetics of an aqueous Trp-cage, a 20-residue long miniprotein. The combined use of accurate molecular dynamics simulations rigorously reconstructing the proper isobar of the system and a sound statistical-mechanical model provides a quantitative description of the temperature dependence of the relevant physical-chemical properties and insights into the detailed mechanisms regulating the folding-unfolding properties.
2019
kinetics; molecular dynamics simulation; peptides; models, theoretical; protein folding; temperature; thermodynamics
01 Pubblicazione su rivista::01a Articolo in rivista
Theoretical-computational modelling of the temperature dependence of the folding-unfolding thermodynamics and kinetics: the case of a trp-cage / D'Abramo, M.; Del Galdo, S.; Amadei, A.. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - 21:41(2019), pp. 23162-23168. [10.1039/c9cp03303c]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1347401
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